2-(2-chloro-2-fluoroacetyl)oxybenzoic acid

C9H6ClFO4 — CID 12813525

IUPAC2-(2-chloro-2-fluoroacetyl)oxybenzoic acid
SMILESO=C(O)c1ccccc1OC(=O)C(F)Cl
InChIInChI=1S/C9H6ClFO4/c10-7(11)9(14)15-6-4-2-1-3-5(6)8(12)13/h1-4,7H,(H,12,13)
InChIKeyDMXSPTCKHWHQOA-UHFFFAOYSA-N
MW232.59 g/mol
LogP1.82
Rot. Bonds3

About 2-(2-chloro-2-fluoroacetyl)oxybenzoic acid

2-(2-chloro-2-fluoroacetyl)oxybenzoic acid (PubChem CID 12813525) has the molecular formula C9H6ClFO4 and a molecular weight of 232.59 g/mol. Its IUPAC name is 2-(2-chloro-2-fluoroacetyl)oxybenzoic acid.

Molecular Properties

Compound Name2-(2-chloro-2-fluoroacetyl)oxybenzoic acid
PubChem CID12813525
Molecular FormulaC9H6ClFO4
Molecular Weight232.59 g/mol
Exact Mass231.99
IUPAC Name2-(2-chloro-2-fluoroacetyl)oxybenzoic acid
SMILESO=C(O)c1ccccc1OC(=O)C(F)Cl
InChIInChI=1S/C9H6ClFO4/c10-7(11)9(14)15-6-4-2-1-3-5(6)8(12)13/h1-4,7H,(H,12,13)
InChIKeyDMXSPTCKHWHQOA-UHFFFAOYSA-N
XLogP1.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.59
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpropanoyloxy)benzoic acid
CID 54224926
2-(3-carboxy-2,3-dihydroxypropanoyl)oxybenzoic acid
CID 54194776
methyl 2-(2-chloropropanoyloxy)benzoate
CID 151617516
2-acetyloxybenzoic acid;ethene
CID 67877309
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-[2-[(2-aminoacetyl)amino]-2-hydroxyacetyl]oxybenzoic acid
CID 142678753
2-chlorooxybenzoic acid;dimethyl carbonate
CID 174925399
CID 67770189
CID 67770189
2-(2-carboxyphenoxy)benzoic acid;ethene
CID 67642848
2-(4-chlorobutoxycarbonyloxy)benzoic acid
CID 53358580
2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid
CID 54419547
2-fluorosulfonyloxybenzoic acid
CID 130224552

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-2-fluoroacetyl)oxybenzoic acid?
The IUPAC name of 2-(2-chloro-2-fluoroacetyl)oxybenzoic acid (CID 12813525) is 2-(2-chloro-2-fluoroacetyl)oxybenzoic acid.
What is the SMILES notation for 2-(2-chloro-2-fluoroacetyl)oxybenzoic acid?
The canonical SMILES for 2-(2-chloro-2-fluoroacetyl)oxybenzoic acid is O=C(O)c1ccccc1OC(=O)C(F)Cl.
What is the InChIKey of 2-(2-chloro-2-fluoroacetyl)oxybenzoic acid?
The InChIKey is DMXSPTCKHWHQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFO4/c10-7(11)9(14)15-6-4-2-1-3-5(6)8(12)13/h1-4,7H,(H,12,13).
What are the key properties of 2-(2-chloro-2-fluoroacetyl)oxybenzoic acid?
2-(2-chloro-2-fluoroacetyl)oxybenzoic acid has a molecular weight of 232.59 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-2-fluoroacetyl)oxybenzoic acid is sourced from PubChem (CID 12813525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).